MassBank Record: BS001035



 3-Glu-7-Rha Quercetin (NMR); LC-ESI-QTOF; MS2; CE:38 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001035
RECORD_TITLE: 3-Glu-7-Rha Quercetin (NMR); LC-ESI-QTOF; MS2; CE:38 eV; [M-H]-
DATE: 2017.12.01 (2013.12.09)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

CH$NAME: 3-Glu-7-Rha Quercetin (NMR) CH$NAME: 3-Glu-1-Rha Quercetin (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C27H30O16 CH$EXACT_MASS: 610.1534 CH$SMILES: C1(=CC(=C2C(=C1)OC(=C(C2=O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)C4=CC=C(C(=C4)O)O)O)O[C@@H]5O[C@H]([C@H]([C@@H]([C@H]5O)O)O)C CH$IUPAC: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17+,18+,20-,21-,22+,23+,26-,27-/m0/s1 CH$LINK: INCHIKEY OTUCXMIQUNROBJ-DWZPKPSVSA-N
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 38 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-2000 AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid AC$CHROMATOGRAPHY: RETENTION_TIME 269.4 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 609.1156 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0udi-0089000000-3b7b81df3bc364f22fed PK$NUM_PEAK: 76 PK$PEAK: m/z int. rel.int. 107.0178 1 1 108.0283 3 3 135.0150 1 1 148.0247 1 1 151.0112 7 7 152.0135 1 1 163.0139 1 1 164.0182 1 1 179.0069 9 9 180.0122 1 1 186.0405 1 1 187.0471 1 1 192.0131 1 1 199.0477 1 1 202.0382 1 1 214.0380 3 3 215.0463 2 2 216.0399 1 1 216.0483 1 1 216.0558 1 1 218.0292 1 1 226.0370 8 8 227.0452 16 16 228.0502 3 3 229.0271 1 1 239.0471 1 1 241.0249 38 38 242.0317 27 27 243.0409 82 82 244.0452 15 15 245.0199 15 15 245.0525 3 3 246.0247 1 1 253.0258 1 1 254.0339 16 16 255.0415 178 178 256.0453 25 25 257.0499 4 4 270.0289 38 38 271.0375 434 434 272.0413 79 79 273.0447 11 11 274.0181 1 1 274.0491 1 1 282.0310 1 1 283.0385 2 2 284.0447 4 4 285.0499 2 2 295.0405 1 1 297.0572 1 1 298.0258 32 32 299.0330 57 57 299.5718 1 1 300.0416 999 999 301.0457 202 202 302.0475 28 28 303.0542 4 4 323.0356 1 1 325.0542 2 2 341.0452 1 1 343.0593 2 2 373.0804 1 1 427.0794 1 1 445.0990 4 4 446.1071 5 5 447.1062 1 1 447.1486 1 1 463.1104 3 3 489.1264 3 3 490.1288 1 1 607.1542 3 3 608.1625 1 1 609.1752 94 94 610.1778 23 23 611.1812 7 7 612.1833 1 1 //

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